Hi Juergen, PROFESSS can be misused (?) to do this:
- just create a PDB file first the pattern atoms (numbered 1 to N) and then the atoms of the substructure (numbered N+1 to M). - you can then look for 'NCS' where only (1-N) atoms are related to only (N+1-M) atoms. Just run something like professs xyzin pattern+substructure.pdb xysout professs.pdb <<e DIST 50 TOLE 1.0 e and look through professs.pdb (quite tense but it has all the information). You might need to play with the DIST/TOLE values to avoid PROFESSS complaining about some array limits ... or recompile with larger limits. And: you might need to try the other enantiomorph as well. This worked for me a few times. I'm sure there are other possibilities ... Cheers Clemens On Tue, May 27, 2008 at 03:33:19PM +0200, Juergen J. Mueller wrote: > Dear all, > given a very overcrowded substucture (e.g. from SHELX, PnB for sulfur) > in a big asymmetric unit (over 100 proposed S), > given the resolution used for the substructur determination, > given several possible S-patterns (taken from PDB), like PAN-pattern, > Apple-pattern a.s.o. as a pdb-file. > Which program can be used to find the given pattern in the substructure > (NCS search, ...) taking > into account the error limits for the S-atom positions? Automatical > NCS-search independent of the search pattern (using Solve/Resolve, SnB) > does not work. > Any hint is welcome, > Juergen > -- *************************************************************** * Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com * * Global Phasing Ltd. * Sheraton House, Castle Park * Cambridge CB3 0AX, UK *-------------------------------------------------------------- * BUSTER Development Group (http://www.globalphasing.com) ***************************************************************
